REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g3a_1_G DATA FIRST_RESID 1 DATA SEQUENCE AcPXXcScSG TTVDcSGKSL ASVPTGIPTT TQVLYLYDNQ ITKLEPGVFD DATA SEQUENCE RLTQLTRLDL DNNQLTVLPA GVFDKLTQLT QLSLNDNQLK SIPRGAFDNL DATA SEQUENCE KSLTHIWLLN NPWDcAcSDI LYLSRWISQH PGLVFGYLNL DPDSARcSGT DATA SEQUENCE NTPVRAVTEA STSPSKc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 c N 3.511 122.116 118.600 0.007 0.000 2.415 2 c HA 0.719 5.289 4.570 -0.001 0.000 0.369 2 c C -1.230 172.864 174.090 0.008 0.000 1.279 2 c CA -1.147 55.187 56.329 0.008 0.000 1.886 2 c CB -0.413 42.102 42.510 0.008 0.000 2.468 2 c HN 0.784 nan 8.230 nan 0.000 0.553 7 S N 0.794 116.504 115.700 0.017 0.000 2.449 7 S HA 0.697 5.166 4.470 -0.001 0.000 0.310 7 S C -0.456 174.161 174.600 0.029 0.000 1.096 7 S CA -0.552 57.660 58.200 0.021 0.000 1.095 7 S CB 0.903 64.117 63.200 0.024 0.000 1.007 7 S HN 0.809 nan 8.310 nan 0.000 0.474 8 c N 2.096 120.709 118.600 0.021 0.000 2.391 8 c HA 0.903 5.473 4.570 -0.001 0.000 0.339 8 c C 0.561 174.662 174.090 0.019 0.000 1.205 8 c CA -0.582 55.758 56.329 0.019 0.000 1.937 8 c CB 1.212 43.729 42.510 0.012 0.000 2.341 8 c HN 0.846 nan 8.230 nan 0.000 0.516 9 S N 0.888 116.599 115.700 0.018 0.000 2.599 9 S HA 0.540 5.009 4.470 -0.001 0.000 0.269 9 S C 0.208 174.815 174.600 0.012 0.000 1.135 9 S CA 0.908 59.119 58.200 0.018 0.000 1.027 9 S CB 0.230 63.448 63.200 0.029 0.000 1.129 9 S HN 2.064 nan 8.310 nan 0.000 0.458 10 G N 4.103 112.907 108.800 0.008 0.000 2.646 10 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.324 10 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.324 10 G C 0.836 175.735 174.900 -0.002 0.000 1.195 10 G CA 1.554 46.657 45.100 0.004 0.000 0.976 10 G HN 1.913 nan 8.290 nan 0.000 0.546 11 T N -2.086 112.463 114.554 -0.008 0.000 3.174 11 T HA 0.543 4.892 4.350 -0.001 0.000 0.269 11 T C 0.458 175.135 174.700 -0.039 0.000 1.017 11 T CA 1.079 63.168 62.100 -0.018 0.000 0.899 11 T CB 0.422 69.280 68.868 -0.016 0.000 1.077 11 T HN 0.706 nan 8.240 nan 0.000 0.552 12 T N 2.175 116.707 114.554 -0.037 0.000 2.767 12 T HA 0.600 4.949 4.350 -0.001 0.000 0.284 12 T C -0.533 174.141 174.700 -0.043 0.000 0.973 12 T CA -0.456 61.602 62.100 -0.070 0.000 0.996 12 T CB 1.735 70.586 68.868 -0.028 0.000 0.927 12 T HN 0.112 nan 8.240 nan 0.000 0.456 13 V N 3.515 123.383 119.914 -0.077 0.000 2.409 13 V HA 0.417 4.536 4.120 -0.001 0.000 0.291 13 V C -0.557 175.545 176.094 0.014 0.000 1.020 13 V CA -0.822 61.465 62.300 -0.021 0.000 0.848 13 V CB 1.710 33.524 31.823 -0.015 0.000 0.990 13 V HN 0.853 nan 8.190 nan 0.000 0.430 14 D N 3.598 124.052 120.400 0.090 0.000 2.453 14 D HA 0.361 5.001 4.640 -0.001 0.000 0.238 14 D C 0.050 176.384 176.300 0.057 0.000 1.088 14 D CA -0.248 53.861 54.000 0.182 0.000 0.854 14 D CB 1.350 42.304 40.800 0.257 0.000 1.076 14 D HN 0.492 nan 8.370 nan 0.000 0.533 15 c N 2.995 121.609 118.600 0.024 0.000 2.760 15 c HA 0.292 4.862 4.570 -0.001 0.000 0.293 15 c C 0.789 174.814 174.090 -0.109 0.000 1.383 15 c CA -0.475 55.839 56.329 -0.024 0.000 1.771 15 c CB -1.861 40.653 42.510 0.007 0.000 2.353 15 c HN 0.644 nan 8.230 nan 0.000 0.578 16 S N 0.305 115.865 115.700 -0.233 0.000 2.580 16 S HA 0.499 4.968 4.470 -0.001 0.000 0.274 16 S C 1.047 175.461 174.600 -0.310 0.000 1.329 16 S CA 0.794 58.688 58.200 -0.509 0.000 1.036 16 S CB 0.915 63.344 63.200 -1.286 0.000 0.919 16 S HN 1.377 nan 8.310 nan 0.000 0.515 17 G N 1.785 110.434 108.800 -0.251 0.000 2.160 17 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.251 17 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.251 17 G C 0.417 175.273 174.900 -0.074 0.000 1.008 17 G CA 0.241 45.267 45.100 -0.124 0.000 0.724 17 G HN 0.615 nan 8.290 nan 0.000 0.514 18 K N 0.188 120.546 120.400 -0.070 0.000 2.399 18 K HA 0.399 4.718 4.320 -0.001 0.000 0.204 18 K C 1.420 178.005 176.600 -0.026 0.000 1.023 18 K CA 0.456 56.718 56.287 -0.043 0.000 1.127 18 K CB 0.198 32.674 32.500 -0.040 0.000 0.856 18 K HN 0.603 nan 8.250 nan 0.000 0.514 19 S N 0.978 116.664 115.700 -0.023 0.000 3.581 19 S HA -0.172 4.297 4.470 -0.001 0.000 0.354 19 S C 0.286 174.882 174.600 -0.006 0.000 1.059 19 S CA 0.348 58.542 58.200 -0.011 0.000 1.060 19 S CB -1.698 61.497 63.200 -0.008 0.000 0.908 19 S HN 0.318 nan 8.310 nan 0.000 0.475 20 L N 0.039 121.258 121.223 -0.007 0.000 2.426 20 L HA 0.374 4.713 4.340 -0.001 0.000 0.271 20 L C 1.297 178.171 176.870 0.007 0.000 1.169 20 L CA 0.309 55.149 54.840 0.000 0.000 0.836 20 L CB 0.567 42.627 42.059 0.002 0.000 1.112 20 L HN 0.337 nan 8.230 nan 0.000 0.465 21 A N 1.809 124.633 122.820 0.006 0.000 2.220 21 A HA 0.241 4.561 4.320 -0.001 0.000 0.211 21 A C 0.573 178.162 177.584 0.009 0.000 1.176 21 A CA 0.363 52.405 52.037 0.007 0.000 0.834 21 A CB 0.072 19.073 19.000 0.002 0.000 0.868 21 A HN 0.711 nan 8.150 nan 0.000 0.488 22 S N -1.760 113.946 115.700 0.010 0.000 2.570 22 S HA 0.515 4.984 4.470 -0.001 0.000 0.270 22 S C -0.678 173.934 174.600 0.020 0.000 1.149 22 S CA -0.707 57.498 58.200 0.008 0.000 0.837 22 S CB 1.150 64.345 63.200 -0.009 0.000 1.124 22 S HN 0.249 nan 8.310 nan 0.000 0.465 23 V N 2.846 122.777 119.914 0.027 0.000 2.584 23 V HA 0.156 4.275 4.120 -0.001 0.000 0.303 23 V C -1.955 174.154 176.094 0.025 0.000 1.035 23 V CA -0.426 61.904 62.300 0.050 0.000 1.172 23 V CB -0.678 31.175 31.823 0.050 0.000 0.896 23 V HN 0.752 nan 8.190 nan 0.000 0.486 24 P HA 0.199 nan 4.420 nan 0.000 0.269 24 P C -0.007 177.302 177.300 0.015 0.000 1.209 24 P CA -0.195 62.916 63.100 0.018 0.000 0.776 24 P CB 0.234 31.946 31.700 0.020 0.000 0.876 25 T N -1.691 112.866 114.554 0.004 0.000 2.910 25 T HA 0.471 4.820 4.350 -0.001 0.000 0.293 25 T C 1.039 175.743 174.700 0.007 0.000 1.015 25 T CA 0.112 62.212 62.100 0.001 0.000 1.094 25 T CB 0.599 69.463 68.868 -0.007 0.000 0.968 25 T HN 0.830 nan 8.240 nan 0.000 0.521 26 G N 1.817 110.622 108.800 0.009 0.000 2.141 26 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.231 26 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.231 26 G C 0.130 175.041 174.900 0.018 0.000 0.984 26 G CA -0.331 44.776 45.100 0.011 0.000 0.660 26 G HN 0.834 nan 8.290 nan 0.000 0.525 27 I N 1.576 122.162 120.570 0.028 0.000 2.662 27 I HA 0.118 4.288 4.170 -0.001 0.000 0.285 27 I C -1.489 174.646 176.117 0.031 0.000 1.161 27 I CA -1.505 59.816 61.300 0.035 0.000 1.415 27 I CB -0.270 37.766 38.000 0.061 0.000 1.385 27 I HN -0.071 nan 8.210 nan 0.000 0.552 28 P HA -0.029 nan 4.420 nan 0.000 0.264 28 P C 1.158 178.472 177.300 0.024 0.000 1.183 28 P CA 0.269 63.380 63.100 0.018 0.000 0.763 28 P CB 0.403 32.110 31.700 0.012 0.000 0.807 29 T N -1.809 112.759 114.554 0.024 0.000 3.113 29 T HA -0.096 4.254 4.350 -0.001 0.000 0.263 29 T C 1.190 175.904 174.700 0.024 0.000 1.143 29 T CA 1.406 63.523 62.100 0.029 0.000 1.090 29 T CB -1.060 67.824 68.868 0.027 0.000 0.922 29 T HN 0.447 nan 8.240 nan 0.000 0.521 30 T N -0.940 113.624 114.554 0.016 0.000 3.100 30 T HA 0.105 4.454 4.350 -0.001 0.000 0.253 30 T C 0.877 175.580 174.700 0.004 0.000 1.118 30 T CA -0.112 61.994 62.100 0.011 0.000 1.058 30 T CB -0.769 68.104 68.868 0.008 0.000 0.953 30 T HN 0.307 nan 8.240 nan 0.000 0.515 31 T N 3.419 117.975 114.554 0.004 0.000 2.849 31 T HA -0.003 4.346 4.350 -0.001 0.000 0.289 31 T C 1.030 175.716 174.700 -0.024 0.000 1.010 31 T CA 0.404 62.497 62.100 -0.012 0.000 1.161 31 T CB 0.597 69.460 68.868 -0.007 0.000 0.989 31 T HN 0.478 nan 8.240 nan 0.000 0.523 32 Q N 1.615 121.389 119.800 -0.043 0.000 2.394 32 Q HA 0.196 4.535 4.340 -0.001 0.000 0.218 32 Q C 0.052 175.993 176.000 -0.097 0.000 0.907 32 Q CA 0.333 56.105 55.803 -0.052 0.000 0.919 32 Q CB 0.765 29.481 28.738 -0.037 0.000 1.051 32 Q HN 0.432 nan 8.270 nan 0.000 0.538 33 V N 1.926 121.748 119.914 -0.153 0.000 2.531 33 V HA 0.381 4.500 4.120 -0.001 0.000 0.301 33 V C -1.243 174.624 176.094 -0.379 0.000 1.034 33 V CA -0.815 61.312 62.300 -0.289 0.000 0.865 33 V CB 1.957 33.566 31.823 -0.357 0.000 0.995 33 V HN 0.091 nan 8.190 nan 0.000 0.424 34 L N 5.764 126.759 121.223 -0.379 0.000 2.381 34 L HA 0.707 5.047 4.340 -0.001 0.000 0.274 34 L C -1.672 175.063 176.870 -0.226 0.000 0.988 34 L CA -0.225 54.453 54.840 -0.271 0.000 0.824 34 L CB 1.615 43.610 42.059 -0.107 0.000 1.263 34 L HN 0.532 nan 8.230 nan 0.000 0.410 35 Y N 5.985 126.302 120.300 0.029 0.000 2.328 35 Y HA 0.543 5.092 4.550 -0.001 0.000 0.337 35 Y C 0.267 176.146 175.900 -0.037 0.000 0.966 35 Y CA -0.821 57.309 58.100 0.050 0.000 1.136 35 Y CB 1.673 40.169 38.460 0.059 0.000 1.170 35 Y HN 0.529 nan 8.280 nan 0.000 0.470 36 L N 3.914 125.237 121.223 0.167 0.000 3.184 36 L HA 0.209 4.548 4.340 -0.001 0.000 0.283 36 L C -0.396 176.498 176.870 0.039 0.000 1.218 36 L CA -0.535 54.344 54.840 0.066 0.000 1.028 36 L CB 0.073 42.208 42.059 0.126 0.000 1.400 36 L HN 0.580 nan 8.230 nan 0.000 0.591 37 Y N -1.686 118.661 120.300 0.078 0.000 2.426 37 Y HA 0.262 4.811 4.550 -0.001 0.000 0.344 37 Y C 0.827 176.737 175.900 0.015 0.000 1.256 37 Y CA -0.894 57.225 58.100 0.032 0.000 1.451 37 Y CB -0.005 38.446 38.460 -0.015 0.000 1.342 37 Y HN 0.177 nan 8.280 nan 0.000 0.600 38 D N 0.739 121.245 120.400 0.177 0.000 2.697 38 D HA -0.257 4.382 4.640 -0.001 0.000 0.238 38 D C -1.306 174.995 176.300 0.002 0.000 1.152 38 D CA 1.291 55.347 54.000 0.094 0.000 0.666 38 D CB -1.312 39.573 40.800 0.142 0.000 1.037 38 D HN 0.906 nan 8.370 nan 0.000 0.423 39 N N -0.604 118.107 118.700 0.018 0.000 3.184 39 N HA 0.483 5.222 4.740 -0.001 0.000 0.353 39 N C 0.062 175.585 175.510 0.022 0.000 1.441 39 N CA -0.672 52.381 53.050 0.006 0.000 0.723 39 N CB 0.623 39.111 38.487 0.002 0.000 1.547 39 N HN 0.040 nan 8.380 nan 0.000 0.624 40 Q N 0.498 120.309 119.800 0.018 0.000 2.206 40 Q HA 0.380 4.720 4.340 -0.001 0.000 0.265 40 Q C -0.764 175.249 176.000 0.022 0.000 0.866 40 Q CA -0.118 55.696 55.803 0.018 0.000 1.073 40 Q CB 0.252 28.996 28.738 0.010 0.000 1.165 40 Q HN 0.415 nan 8.270 nan 0.000 0.465 41 I N 0.999 121.589 120.570 0.034 0.000 2.505 41 I HA -0.014 4.156 4.170 -0.001 0.000 0.287 41 I C 0.870 177.009 176.117 0.036 0.000 1.104 41 I CA 0.435 61.759 61.300 0.039 0.000 1.387 41 I CB 1.148 39.185 38.000 0.062 0.000 1.404 41 I HN 0.156 nan 8.210 nan 0.000 0.528 42 T N 4.727 119.294 114.554 0.022 0.000 3.040 42 T HA 0.155 4.504 4.350 -0.001 0.000 0.252 42 T C 0.552 175.260 174.700 0.014 0.000 1.064 42 T CA 0.433 62.543 62.100 0.016 0.000 1.110 42 T CB 0.231 69.102 68.868 0.006 0.000 0.921 42 T HN 0.482 nan 8.240 nan 0.000 0.480 43 K N 0.634 121.040 120.400 0.010 0.000 2.508 43 K HA 0.598 4.917 4.320 -0.001 0.000 0.260 43 K C -1.721 174.873 176.600 -0.009 0.000 0.949 43 K CA -0.651 55.635 56.287 -0.002 0.000 0.834 43 K CB 2.592 35.083 32.500 -0.015 0.000 1.365 43 K HN -0.012 nan 8.250 nan 0.000 0.437 44 L N 2.250 123.456 121.223 -0.028 0.000 2.333 44 L HA 0.312 4.651 4.340 -0.001 0.000 0.280 44 L C 0.096 176.896 176.870 -0.118 0.000 1.004 44 L CA -0.844 53.952 54.840 -0.074 0.000 0.820 44 L CB 1.619 43.640 42.059 -0.063 0.000 1.247 44 L HN 0.473 nan 8.230 nan 0.000 0.416 45 E N 4.257 124.373 120.200 -0.140 0.000 2.414 45 E HA 0.111 4.461 4.350 -0.001 0.000 0.263 45 E C -2.194 174.296 176.600 -0.183 0.000 1.000 45 E CA -1.433 54.883 56.400 -0.139 0.000 0.914 45 E CB 0.553 30.177 29.700 -0.127 0.000 0.948 45 E HN 0.256 nan 8.360 nan 0.000 0.444 46 P HA 0.030 nan 4.420 nan 0.000 0.271 46 P C 0.736 177.945 177.300 -0.151 0.000 1.218 46 P CA 0.328 63.337 63.100 -0.151 0.000 0.780 46 P CB 0.585 32.219 31.700 -0.109 0.000 0.901 47 G N 0.814 109.523 108.800 -0.152 0.000 2.205 47 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.261 47 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.261 47 G C 0.997 175.791 174.900 -0.175 0.000 0.980 47 G CA 0.240 45.267 45.100 -0.122 0.000 0.632 47 G HN 0.521 nan 8.290 nan 0.000 0.533 48 V N -0.088 119.632 119.914 -0.324 0.000 2.380 48 V HA -0.053 4.066 4.120 -0.001 0.000 0.251 48 V C 2.164 177.970 176.094 -0.480 0.000 1.063 48 V CA 2.912 64.929 62.300 -0.471 0.000 1.055 48 V CB -0.401 31.014 31.823 -0.681 0.000 0.657 48 V HN 0.478 nan 8.190 nan 0.000 0.455 49 F N -0.355 119.599 119.950 0.007 0.000 2.727 49 F HA 0.273 4.799 4.527 -0.001 0.000 0.302 49 F C 1.705 177.527 175.800 0.036 0.000 1.097 49 F CA -0.139 57.884 58.000 0.040 0.000 1.330 49 F CB -0.591 38.465 39.000 0.094 0.000 1.084 49 F HN 0.173 nan 8.300 nan 0.000 0.578 50 D N 1.067 121.528 120.400 0.102 0.000 2.182 50 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 50 D C 2.181 178.527 176.300 0.078 0.000 0.986 50 D CA 1.131 55.180 54.000 0.080 0.000 0.847 50 D CB -0.193 40.622 40.800 0.025 0.000 0.942 50 D HN 0.404 nan 8.370 nan 0.000 0.467 51 R N 0.114 120.657 120.500 0.071 0.000 2.317 51 R HA 0.147 4.486 4.340 -0.001 0.000 0.208 51 R C 0.602 176.948 176.300 0.077 0.000 0.914 51 R CA 0.052 56.187 56.100 0.059 0.000 1.060 51 R CB -0.173 30.150 30.300 0.037 0.000 1.015 51 R HN 0.112 nan 8.270 nan 0.000 0.498 52 L N 3.216 124.510 121.223 0.118 0.000 2.648 52 L HA 0.182 4.521 4.340 -0.001 0.000 0.238 52 L C 0.963 177.886 176.870 0.090 0.000 1.316 52 L CA -0.316 54.591 54.840 0.112 0.000 1.241 52 L CB 0.769 42.928 42.059 0.166 0.000 1.499 52 L HN 0.263 nan 8.230 nan 0.000 0.411 53 T N -4.093 110.502 114.554 0.069 0.000 3.085 53 T HA -0.071 4.278 4.350 -0.001 0.000 0.263 53 T C 1.471 176.198 174.700 0.044 0.000 1.127 53 T CA 0.380 62.517 62.100 0.062 0.000 1.103 53 T CB 0.109 69.008 68.868 0.053 0.000 0.921 53 T HN 0.251 nan 8.240 nan 0.000 0.510 54 Q N 0.550 120.370 119.800 0.033 0.000 2.392 54 Q HA 0.388 4.727 4.340 -0.001 0.000 0.203 54 Q C 0.654 176.658 176.000 0.006 0.000 0.917 54 Q CA -0.106 55.708 55.803 0.019 0.000 0.939 54 Q CB -0.320 28.426 28.738 0.013 0.000 1.063 54 Q HN 0.572 nan 8.270 nan 0.000 0.516 55 L N 1.962 123.187 121.223 0.003 0.000 2.601 55 L HA -0.081 4.258 4.340 -0.001 0.000 0.277 55 L C 1.404 178.259 176.870 -0.025 0.000 1.219 55 L CA 0.728 55.552 54.840 -0.026 0.000 0.915 55 L CB 0.285 42.318 42.059 -0.044 0.000 1.160 55 L HN 0.205 nan 8.230 nan 0.000 0.494 56 T N -0.117 114.414 114.554 -0.038 0.000 2.990 56 T HA 0.127 4.476 4.350 -0.001 0.000 0.249 56 T C 0.592 175.271 174.700 -0.034 0.000 1.039 56 T CA -0.326 61.758 62.100 -0.025 0.000 1.036 56 T CB 0.317 69.176 68.868 -0.016 0.000 0.994 56 T HN 0.564 nan 8.240 nan 0.000 0.489 57 R N -0.052 120.407 120.500 -0.069 0.000 2.604 57 R HA 0.664 5.003 4.340 -0.001 0.000 0.281 57 R C -2.416 173.816 176.300 -0.113 0.000 1.020 57 R CA -1.032 55.028 56.100 -0.067 0.000 0.899 57 R CB 1.693 31.965 30.300 -0.047 0.000 1.205 57 R HN 0.189 nan 8.270 nan 0.000 0.450 58 L N 3.521 124.696 121.223 -0.080 0.000 2.446 58 L HA 0.483 4.823 4.340 -0.001 0.000 0.268 58 L C -1.810 175.063 176.870 0.006 0.000 0.975 58 L CA -0.336 54.443 54.840 -0.101 0.000 0.848 58 L CB 1.886 43.812 42.059 -0.223 0.000 1.225 58 L HN 0.658 nan 8.230 nan 0.000 0.410 59 D N 5.399 125.864 120.400 0.107 0.000 2.317 59 D HA 0.459 5.099 4.640 -0.001 0.000 0.234 59 D C 0.470 176.892 176.300 0.203 0.000 1.112 59 D CA 0.263 54.382 54.000 0.197 0.000 0.840 59 D CB 1.600 42.639 40.800 0.398 0.000 1.078 59 D HN 0.533 nan 8.370 nan 0.000 0.486 60 L N 2.128 123.455 121.223 0.173 0.000 3.184 60 L HA 0.140 4.480 4.340 -0.001 0.000 0.283 60 L C 0.384 177.360 176.870 0.177 0.000 1.218 60 L CA -0.346 54.608 54.840 0.189 0.000 1.028 60 L CB 0.250 42.440 42.059 0.217 0.000 1.400 60 L HN 0.383 nan 8.230 nan 0.000 0.591 61 D N -1.038 119.460 120.400 0.163 0.000 2.354 61 D HA 0.035 4.674 4.640 -0.001 0.000 0.247 61 D C -0.228 176.154 176.300 0.136 0.000 1.138 61 D CA -0.335 53.742 54.000 0.128 0.000 0.958 61 D CB 0.761 41.604 40.800 0.071 0.000 1.144 61 D HN 0.047 nan 8.370 nan 0.000 0.458 62 N N -0.037 118.726 118.700 0.104 0.000 2.758 62 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 62 N C -0.779 174.782 175.510 0.086 0.000 1.076 62 N CA 0.591 53.697 53.050 0.094 0.000 0.696 62 N CB -0.979 37.573 38.487 0.107 0.000 0.979 62 N HN 0.422 nan 8.380 nan 0.000 0.550 63 N N 0.070 118.817 118.700 0.077 0.000 3.124 63 N HA 0.351 5.090 4.740 -0.001 0.000 0.350 63 N C 0.101 175.635 175.510 0.041 0.000 1.411 63 N CA -0.342 52.746 53.050 0.064 0.000 0.729 63 N CB 0.475 39.012 38.487 0.083 0.000 1.379 63 N HN 0.195 nan 8.380 nan 0.000 0.599 64 Q N 0.558 120.379 119.800 0.034 0.000 2.155 64 Q HA 0.398 4.738 4.340 -0.001 0.000 0.273 64 Q C -0.623 175.385 176.000 0.013 0.000 0.857 64 Q CA -0.169 55.644 55.803 0.016 0.000 1.116 64 Q CB 0.496 29.240 28.738 0.011 0.000 1.209 64 Q HN 0.298 nan 8.270 nan 0.000 0.460 65 L N 1.697 122.937 121.223 0.027 0.000 2.534 65 L HA -0.002 4.337 4.340 -0.001 0.000 0.271 65 L C 1.384 178.255 176.870 0.003 0.000 1.178 65 L CA 0.558 55.417 54.840 0.032 0.000 0.907 65 L CB 0.391 42.493 42.059 0.072 0.000 1.164 65 L HN 0.375 nan 8.230 nan 0.000 0.482 66 T N -0.239 114.316 114.554 0.002 0.000 2.990 66 T HA 0.202 4.552 4.350 -0.001 0.000 0.249 66 T C 0.297 174.998 174.700 0.003 0.000 1.039 66 T CA -0.082 62.011 62.100 -0.012 0.000 1.036 66 T CB 0.676 69.538 68.868 -0.010 0.000 0.994 66 T HN 0.324 nan 8.240 nan 0.000 0.489 67 V N 0.492 120.417 119.914 0.018 0.000 3.120 67 V HA 0.612 4.732 4.120 -0.001 0.000 0.303 67 V C -1.992 174.120 176.094 0.031 0.000 1.238 67 V CA -1.431 60.886 62.300 0.028 0.000 1.008 67 V CB 2.279 34.108 31.823 0.011 0.000 1.064 67 V HN 0.422 nan 8.190 nan 0.000 0.434 68 L N 5.553 126.796 121.223 0.033 0.000 2.334 68 L HA 0.676 5.015 4.340 -0.001 0.000 0.272 68 L C -2.287 174.546 176.870 -0.062 0.000 1.020 68 L CA -1.788 53.049 54.840 -0.005 0.000 0.812 68 L CB 2.268 44.340 42.059 0.022 0.000 1.264 68 L HN 0.528 nan 8.230 nan 0.000 0.439 69 P HA 0.232 nan 4.420 nan 0.000 0.278 69 P C -0.886 176.321 177.300 -0.155 0.000 1.238 69 P CA -0.490 62.538 63.100 -0.120 0.000 0.794 69 P CB 1.166 32.788 31.700 -0.130 0.000 0.955 70 A N 1.610 124.352 122.820 -0.130 0.000 2.462 70 A HA 0.461 4.780 4.320 -0.001 0.000 0.243 70 A C 1.468 178.970 177.584 -0.137 0.000 1.076 70 A CA 0.510 52.461 52.037 -0.142 0.000 0.773 70 A CB -1.250 17.677 19.000 -0.121 0.000 1.010 70 A HN 0.903 nan 8.150 nan 0.000 0.493 71 G N 0.658 109.377 108.800 -0.135 0.000 2.175 71 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.265 71 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.265 71 G C 0.924 175.753 174.900 -0.118 0.000 0.979 71 G CA 1.168 46.211 45.100 -0.095 0.000 0.663 71 G HN 1.910 nan 8.290 nan 0.000 0.533 72 V N -2.963 116.796 119.914 -0.258 0.000 2.453 72 V HA -0.070 4.049 4.120 -0.001 0.000 0.252 72 V C 2.031 178.029 176.094 -0.159 0.000 1.068 72 V CA 2.338 64.436 62.300 -0.337 0.000 1.070 72 V CB -0.809 30.633 31.823 -0.635 0.000 0.664 72 V HN 0.383 nan 8.190 nan 0.000 0.461 73 F N -0.020 120.026 119.950 0.161 0.000 2.639 73 F HA 0.384 4.910 4.527 -0.001 0.000 0.302 73 F C 1.512 177.380 175.800 0.113 0.000 1.097 73 F CA -0.857 57.240 58.000 0.161 0.000 1.294 73 F CB -0.534 38.563 39.000 0.162 0.000 1.027 73 F HN 0.057 nan 8.300 nan 0.000 0.550 74 D N 0.673 121.189 120.400 0.194 0.000 2.263 74 D HA -0.111 4.529 4.640 -0.001 0.000 0.208 74 D C 1.814 178.190 176.300 0.127 0.000 0.971 74 D CA 1.099 55.179 54.000 0.134 0.000 0.867 74 D CB 0.091 40.931 40.800 0.068 0.000 0.929 74 D HN 0.142 nan 8.370 nan 0.000 0.492 75 K N 0.009 120.492 120.400 0.140 0.000 2.374 75 K HA 0.177 4.496 4.320 -0.001 0.000 0.196 75 K C 0.582 177.253 176.600 0.119 0.000 1.023 75 K CA -0.038 56.317 56.287 0.114 0.000 1.103 75 K CB 0.748 33.311 32.500 0.105 0.000 0.848 75 K HN 0.207 nan 8.250 nan 0.000 0.528 76 L N 2.451 123.762 121.223 0.146 0.000 2.598 76 L HA 0.142 4.481 4.340 -0.001 0.000 0.241 76 L C 1.157 178.079 176.870 0.087 0.000 1.244 76 L CA -0.247 54.663 54.840 0.117 0.000 1.198 76 L CB -0.028 42.114 42.059 0.139 0.000 1.448 76 L HN 0.032 nan 8.230 nan 0.000 0.406 77 T N -3.884 110.715 114.554 0.076 0.000 3.113 77 T HA -0.030 4.319 4.350 -0.001 0.000 0.256 77 T C 1.256 175.986 174.700 0.051 0.000 1.131 77 T CA 0.523 62.664 62.100 0.067 0.000 1.074 77 T CB 0.108 69.014 68.868 0.064 0.000 0.944 77 T HN 0.488 nan 8.240 nan 0.000 0.516 78 Q N -0.198 119.626 119.800 0.040 0.000 2.281 78 Q HA 0.365 4.704 4.340 -0.001 0.000 0.215 78 Q C -0.065 175.946 176.000 0.018 0.000 0.867 78 Q CA -0.486 55.334 55.803 0.029 0.000 0.940 78 Q CB 0.323 29.075 28.738 0.024 0.000 1.111 78 Q HN 0.368 nan 8.270 nan 0.000 0.513 79 L N 2.360 123.590 121.223 0.012 0.000 2.584 79 L HA -0.057 4.282 4.340 -0.001 0.000 0.272 79 L C 1.158 178.029 176.870 0.001 0.000 1.195 79 L CA 1.101 55.934 54.840 -0.011 0.000 0.920 79 L CB 0.772 42.807 42.059 -0.039 0.000 1.173 79 L HN 0.169 nan 8.230 nan 0.000 0.489 80 T N 0.936 115.498 114.554 0.015 0.000 3.034 80 T HA 0.197 4.546 4.350 -0.001 0.000 0.248 80 T C 0.565 175.314 174.700 0.080 0.000 1.040 80 T CA 0.074 62.204 62.100 0.049 0.000 1.107 80 T CB 0.054 68.963 68.868 0.069 0.000 0.932 80 T HN 0.602 nan 8.240 nan 0.000 0.474 81 Q N 0.625 120.467 119.800 0.070 0.000 2.285 81 Q HA 0.701 5.040 4.340 -0.001 0.000 0.269 81 Q C -2.132 173.932 176.000 0.107 0.000 1.030 81 Q CA -0.839 55.056 55.803 0.154 0.000 0.788 81 Q CB 2.861 31.716 28.738 0.195 0.000 1.266 81 Q HN 0.326 nan 8.270 nan 0.000 0.438 82 L N 1.723 123.033 121.223 0.145 0.000 2.470 82 L HA 0.640 4.980 4.340 -0.001 0.000 0.268 82 L C -1.356 175.652 176.870 0.230 0.000 0.964 82 L CA -0.113 54.749 54.840 0.037 0.000 0.839 82 L CB 2.337 44.255 42.059 -0.236 0.000 1.276 82 L HN 0.632 nan 8.230 nan 0.000 0.403 83 S N 4.884 120.706 115.700 0.205 0.000 2.478 83 S HA 0.676 5.145 4.470 -0.001 0.000 0.312 83 S C -0.013 174.714 174.600 0.210 0.000 1.094 83 S CA -0.702 57.671 58.200 0.289 0.000 1.081 83 S CB 1.295 64.555 63.200 0.100 0.000 1.007 83 S HN 0.750 nan 8.310 nan 0.000 0.475 84 L N 2.274 123.653 121.223 0.260 0.000 2.966 84 L HA 0.259 4.598 4.340 -0.001 0.000 0.262 84 L C 0.767 177.768 176.870 0.219 0.000 1.165 84 L CA -0.436 54.554 54.840 0.250 0.000 0.978 84 L CB -0.058 42.191 42.059 0.316 0.000 1.337 84 L HN 0.782 nan 8.230 nan 0.000 0.563 85 N N 0.334 119.169 118.700 0.225 0.000 2.416 85 N HA -0.111 4.628 4.740 -0.001 0.000 0.246 85 N C -0.458 175.104 175.510 0.088 0.000 1.260 85 N CA 0.362 53.508 53.050 0.160 0.000 0.897 85 N CB 0.730 39.322 38.487 0.174 0.000 1.110 85 N HN 0.053 nan 8.380 nan 0.000 0.439 86 D N -0.994 119.427 120.400 0.035 0.000 2.835 86 D HA -0.158 4.482 4.640 -0.001 0.000 0.230 86 D C -0.808 175.499 176.300 0.012 0.000 1.130 86 D CA 0.943 54.958 54.000 0.024 0.000 0.738 86 D CB -1.383 39.458 40.800 0.068 0.000 1.090 86 D HN 0.710 nan 8.370 nan 0.000 0.433 87 N N -0.655 118.029 118.700 -0.027 0.000 3.124 87 N HA 0.439 5.178 4.740 -0.001 0.000 0.350 87 N C -0.057 175.395 175.510 -0.095 0.000 1.411 87 N CA -0.709 52.322 53.050 -0.032 0.000 0.729 87 N CB 0.583 39.068 38.487 -0.003 0.000 1.379 87 N HN -0.146 nan 8.380 nan 0.000 0.599 88 Q N 0.695 120.438 119.800 -0.095 0.000 2.211 88 Q HA 0.351 4.690 4.340 -0.001 0.000 0.301 88 Q C -1.038 174.857 176.000 -0.175 0.000 0.884 88 Q CA -0.107 55.620 55.803 -0.127 0.000 1.115 88 Q CB 0.008 28.705 28.738 -0.067 0.000 1.217 88 Q HN 0.426 nan 8.270 nan 0.000 0.451 89 L N 0.465 121.509 121.223 -0.298 0.000 2.349 89 L HA 0.229 4.568 4.340 -0.001 0.000 0.275 89 L C 1.415 178.002 176.870 -0.471 0.000 1.115 89 L CA 0.062 54.712 54.840 -0.316 0.000 0.820 89 L CB 0.870 42.757 42.059 -0.288 0.000 1.135 89 L HN -0.038 nan 8.230 nan 0.000 0.445 90 K N 0.963 121.314 120.400 -0.083 0.000 2.348 90 K HA 0.154 4.473 4.320 -0.001 0.000 0.194 90 K C 0.118 176.984 176.600 0.444 0.000 1.052 90 K CA 0.250 56.598 56.287 0.102 0.000 1.004 90 K CB 0.749 33.293 32.500 0.073 0.000 0.873 90 K HN 0.776 nan 8.250 nan 0.000 0.523 91 S N -0.302 115.701 115.700 0.504 0.000 2.611 91 S HA 0.454 4.924 4.470 -0.001 0.000 0.268 91 S C -1.264 173.596 174.600 0.435 0.000 1.156 91 S CA -1.085 57.400 58.200 0.474 0.000 0.817 91 S CB 1.362 64.703 63.200 0.235 0.000 1.122 91 S HN -0.111 nan 8.310 nan 0.000 0.466 92 I N 1.620 122.336 120.570 0.243 0.000 2.404 92 I HA 0.500 4.670 4.170 -0.001 0.000 0.293 92 I C -2.531 173.605 176.117 0.031 0.000 0.992 92 I CA -2.366 59.012 61.300 0.129 0.000 1.149 92 I CB 0.944 38.932 38.000 -0.019 0.000 1.315 92 I HN 0.482 nan 8.210 nan 0.000 0.446 93 P HA 0.023 nan 4.420 nan 0.000 0.264 93 P C 0.147 177.191 177.300 -0.426 0.000 1.183 93 P CA -0.172 62.822 63.100 -0.177 0.000 0.763 93 P CB 0.385 31.977 31.700 -0.181 0.000 0.807 94 R N 2.973 123.216 120.500 -0.429 0.000 2.485 94 R HA 0.027 4.367 4.340 -0.001 0.000 0.304 94 R C 1.297 177.006 176.300 -0.985 0.000 0.934 94 R CA 1.648 57.298 56.100 -0.750 0.000 1.102 94 R CB -0.976 29.136 30.300 -0.313 0.000 0.906 94 R HN 0.901 nan 8.270 nan 0.000 0.407 95 G N 2.524 110.226 108.800 -1.831 0.000 2.179 95 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.260 95 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.260 95 G C 0.907 175.529 174.900 -0.463 0.000 0.977 95 G CA 0.672 45.283 45.100 -0.815 0.000 0.641 95 G HN 0.806 nan 8.290 nan 0.000 0.533 96 A N -0.314 122.133 122.820 -0.622 0.000 1.948 96 A HA 0.196 4.515 4.320 -0.001 0.000 0.220 96 A C 1.798 179.352 177.584 -0.050 0.000 1.177 96 A CA 2.298 54.128 52.037 -0.345 0.000 0.636 96 A CB -0.436 18.235 19.000 -0.549 0.000 0.815 96 A HN 0.812 nan 8.150 nan 0.000 0.449 97 F N -0.220 119.774 119.950 0.073 0.000 2.727 97 F HA 0.160 4.686 4.527 -0.001 0.000 0.302 97 F C 1.228 177.087 175.800 0.098 0.000 1.097 97 F CA -0.554 57.401 58.000 -0.074 0.000 1.330 97 F CB -0.348 38.232 39.000 -0.699 0.000 1.084 97 F HN 0.136 nan 8.300 nan 0.000 0.578 98 D N 0.221 120.797 120.400 0.294 0.000 2.178 98 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 98 D C 1.603 178.035 176.300 0.221 0.000 0.980 98 D CA 1.140 55.310 54.000 0.282 0.000 0.842 98 D CB -0.200 40.727 40.800 0.211 0.000 0.948 98 D HN 0.117 nan 8.370 nan 0.000 0.472 99 N N -0.275 118.537 118.700 0.186 0.000 2.398 99 N HA 0.057 4.796 4.740 -0.001 0.000 0.188 99 N C 0.274 175.874 175.510 0.149 0.000 1.122 99 N CA 0.059 53.200 53.050 0.151 0.000 0.866 99 N CB 0.118 38.685 38.487 0.133 0.000 0.970 99 N HN 0.209 nan 8.380 nan 0.000 0.462 100 L N 1.613 122.940 121.223 0.174 0.000 2.583 100 L HA 0.130 4.470 4.340 -0.001 0.000 0.239 100 L C 1.401 178.342 176.870 0.119 0.000 1.347 100 L CA -0.209 54.707 54.840 0.128 0.000 1.246 100 L CB -0.153 41.961 42.059 0.092 0.000 1.496 100 L HN 0.133 nan 8.230 nan 0.000 0.413 101 K N -2.164 118.302 120.400 0.111 0.000 2.360 101 K HA -0.107 4.212 4.320 -0.001 0.000 0.201 101 K C 1.605 178.248 176.600 0.073 0.000 1.046 101 K CA 1.238 57.584 56.287 0.099 0.000 0.945 101 K CB -0.055 32.495 32.500 0.084 0.000 0.750 101 K HN 0.153 nan 8.250 nan 0.000 0.464 102 S N 0.110 115.846 115.700 0.059 0.000 2.535 102 S HA 0.168 4.638 4.470 -0.001 0.000 0.214 102 S C 0.033 174.654 174.600 0.035 0.000 0.980 102 S CA -0.617 57.608 58.200 0.043 0.000 0.907 102 S CB -0.097 63.125 63.200 0.036 0.000 0.790 102 S HN 0.232 nan 8.310 nan 0.000 0.510 103 L N 2.928 124.173 121.223 0.037 0.000 2.540 103 L HA 0.099 4.438 4.340 -0.001 0.000 0.276 103 L C 1.393 178.263 176.870 -0.000 0.000 1.212 103 L CA 1.077 55.927 54.840 0.017 0.000 0.893 103 L CB 0.799 42.867 42.059 0.015 0.000 1.138 103 L HN 0.229 nan 8.230 nan 0.000 0.491 104 T N -0.804 113.740 114.554 -0.016 0.000 2.954 104 T HA 0.312 4.661 4.350 -0.001 0.000 0.252 104 T C 0.071 174.525 174.700 -0.410 0.000 0.983 104 T CA -0.065 61.943 62.100 -0.154 0.000 0.941 104 T CB -0.076 68.743 68.868 -0.082 0.000 1.141 104 T HN 0.610 nan 8.240 nan 0.000 0.500 105 H N -0.075 118.929 119.070 -0.111 0.000 3.042 105 H HA 0.708 5.263 4.556 -0.001 0.000 0.345 105 H C -1.682 173.440 175.328 -0.343 0.000 1.052 105 H CA -0.580 55.269 56.048 -0.332 0.000 1.311 105 H CB 1.972 31.360 29.762 -0.623 0.000 1.810 105 H HN 0.275 nan 8.280 nan 0.000 0.505 106 I N 2.768 123.159 120.570 -0.299 0.000 2.569 106 I HA 0.317 4.487 4.170 -0.001 0.000 0.290 106 I C -1.343 174.603 176.117 -0.286 0.000 1.088 106 I CA -0.615 60.562 61.300 -0.205 0.000 1.047 106 I CB 1.489 39.347 38.000 -0.237 0.000 1.237 106 I HN 0.553 nan 8.210 nan 0.000 0.421 107 W N 8.029 129.388 121.300 0.099 0.000 2.429 107 W HA 0.439 5.099 4.660 -0.001 0.000 0.314 107 W C -0.221 176.376 176.519 0.131 0.000 1.062 107 W CA -0.468 56.953 57.345 0.127 0.000 1.211 107 W CB 1.732 31.258 29.460 0.110 0.000 1.305 107 W HN 0.478 nan 8.180 nan 0.000 0.476 108 L N 3.662 125.083 121.223 0.328 0.000 3.284 108 L HA 0.080 4.419 4.340 -0.001 0.000 0.294 108 L C 0.845 177.993 176.870 0.463 0.000 1.183 108 L CA -0.013 55.075 54.840 0.413 0.000 1.056 108 L CB 0.147 42.394 42.059 0.314 0.000 1.513 108 L HN 0.282 nan 8.230 nan 0.000 0.601 109 L N -1.541 119.845 121.223 0.272 0.000 2.475 109 L HA 0.339 4.678 4.340 -0.001 0.000 0.250 109 L C 0.097 176.994 176.870 0.046 0.000 1.224 109 L CA -0.096 54.838 54.840 0.157 0.000 0.821 109 L CB -0.063 41.981 42.059 -0.025 0.000 1.141 109 L HN 0.251 nan 8.230 nan 0.000 0.494 110 N N -0.031 118.653 118.700 -0.027 0.000 2.740 110 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 110 N C -1.205 174.232 175.510 -0.122 0.000 1.062 110 N CA 0.527 53.538 53.050 -0.065 0.000 0.704 110 N CB -1.324 37.125 38.487 -0.063 0.000 0.968 110 N HN 0.678 nan 8.380 nan 0.000 0.547 111 N N 0.038 118.589 118.700 -0.250 0.000 2.269 111 N HA 0.311 5.051 4.740 -0.001 0.000 0.304 111 N C -2.592 172.562 175.510 -0.594 0.000 1.072 111 N CA -1.301 51.402 53.050 -0.578 0.000 0.802 111 N CB 1.770 39.568 38.487 -1.147 0.000 1.348 111 N HN -0.081 nan 8.380 nan 0.000 0.484 112 P HA 0.122 nan 4.420 nan 0.000 0.218 112 P C -0.552 176.646 177.300 -0.170 0.000 1.793 112 P CA -0.339 62.629 63.100 -0.221 0.000 0.941 112 P CB -0.827 30.793 31.700 -0.133 0.000 1.919 113 W N 1.077 122.401 121.300 0.041 0.000 2.435 113 W HA -0.020 4.639 4.660 -0.001 0.000 0.337 113 W C 0.942 177.484 176.519 0.037 0.000 1.300 113 W CA -0.220 57.152 57.345 0.045 0.000 1.298 113 W CB 0.082 29.572 29.460 0.050 0.000 1.217 113 W HN 0.214 nan 8.180 nan 0.000 0.565 114 D N 3.937 124.509 120.400 0.286 0.000 2.467 114 D HA 0.177 4.817 4.640 -0.001 0.000 0.220 114 D C 0.050 176.443 176.300 0.154 0.000 1.103 114 D CA -0.475 53.624 54.000 0.164 0.000 0.886 114 D CB 0.539 41.408 40.800 0.116 0.000 1.025 114 D HN 0.383 nan 8.370 nan 0.000 0.514 115 c N 3.029 121.707 118.600 0.130 0.000 2.618 115 c HA 0.269 4.838 4.570 -0.001 0.000 0.264 115 c C 2.348 176.480 174.090 0.070 0.000 1.334 115 c CA 0.477 56.866 56.329 0.100 0.000 1.731 115 c CB -1.089 41.476 42.510 0.090 0.000 1.852 115 c HN 0.770 nan 8.230 nan 0.000 0.566 116 A N -0.685 122.174 122.820 0.065 0.000 1.968 116 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 116 A C 1.290 178.903 177.584 0.049 0.000 1.169 116 A CA 1.072 53.138 52.037 0.049 0.000 0.638 116 A CB -0.561 18.464 19.000 0.043 0.000 0.812 116 A HN 0.645 nan 8.150 nan 0.000 0.446 117 c N -0.203 118.433 118.600 0.059 0.000 2.463 117 c HA 0.542 5.112 4.570 -0.001 0.000 0.380 117 c C 1.797 175.922 174.090 0.058 0.000 1.264 117 c CA 0.071 56.433 56.329 0.056 0.000 2.161 117 c CB 0.439 42.986 42.510 0.061 0.000 2.515 117 c HN 0.451 nan 8.230 nan 0.000 0.565 118 S N 2.504 118.233 115.700 0.048 0.000 2.607 118 S HA -0.060 4.410 4.470 -0.001 0.000 0.224 118 S C 1.192 175.826 174.600 0.056 0.000 0.969 118 S CA 0.721 58.950 58.200 0.047 0.000 0.927 118 S CB -0.338 62.884 63.200 0.037 0.000 0.772 118 S HN 0.838 nan 8.310 nan 0.000 0.533 119 D N 1.426 121.863 120.400 0.063 0.000 2.219 119 D HA 0.004 4.644 4.640 -0.001 0.000 0.205 119 D C 1.548 177.906 176.300 0.097 0.000 0.970 119 D CA 0.375 54.419 54.000 0.074 0.000 0.851 119 D CB -0.146 40.699 40.800 0.074 0.000 0.943 119 D HN 0.273 nan 8.370 nan 0.000 0.488 120 I N 0.720 121.346 120.570 0.094 0.000 2.916 120 I HA -0.112 4.058 4.170 -0.001 0.000 0.267 120 I C 1.851 177.999 176.117 0.051 0.000 1.263 120 I CA 0.610 61.959 61.300 0.081 0.000 1.471 120 I CB -0.306 37.744 38.000 0.083 0.000 1.089 120 I HN -0.031 nan 8.210 nan 0.000 0.468 121 L N -1.433 119.832 121.223 0.072 0.000 2.093 121 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 121 L C 2.421 179.345 176.870 0.090 0.000 1.085 121 L CA 1.144 56.023 54.840 0.065 0.000 0.755 121 L CB -0.989 41.110 42.059 0.065 0.000 0.904 121 L HN 0.242 nan 8.230 nan 0.000 0.435 122 Y N 0.836 121.144 120.300 0.013 0.000 2.081 122 Y HA -0.326 4.223 4.550 -0.001 0.000 0.280 122 Y C 2.374 178.314 175.900 0.067 0.000 1.163 122 Y CA 1.834 59.950 58.100 0.028 0.000 1.135 122 Y CB -0.368 38.075 38.460 -0.028 0.000 0.970 122 Y HN 0.041 nan 8.280 nan 0.000 0.498 123 L N -0.312 120.830 121.223 -0.136 0.000 2.017 123 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 123 L C 2.771 179.575 176.870 -0.110 0.000 1.073 123 L CA 2.287 57.003 54.840 -0.207 0.000 0.745 123 L CB -1.460 40.434 42.059 -0.274 0.000 0.894 123 L HN 0.380 nan 8.230 nan 0.000 0.432 124 S N -0.696 114.948 115.700 -0.093 0.000 2.365 124 S HA -0.255 4.214 4.470 -0.001 0.000 0.225 124 S C 2.179 176.755 174.600 -0.042 0.000 1.039 124 S CA 1.759 59.921 58.200 -0.064 0.000 1.033 124 S CB -0.221 62.956 63.200 -0.039 0.000 0.887 124 S HN 0.551 nan 8.310 nan 0.000 0.447 125 R N -1.334 119.147 120.500 -0.031 0.000 2.115 125 R HA -0.027 4.313 4.340 -0.001 0.000 0.226 125 R C 2.095 178.388 176.300 -0.011 0.000 1.100 125 R CA 1.348 57.436 56.100 -0.020 0.000 0.980 125 R CB -0.427 29.883 30.300 0.015 0.000 0.875 125 R HN 0.605 nan 8.270 nan 0.000 0.445 126 W N 1.546 122.719 121.300 -0.213 0.000 2.358 126 W HA -0.091 4.568 4.660 -0.001 0.000 0.303 126 W C 1.603 178.162 176.519 0.067 0.000 1.208 126 W CA 1.276 58.559 57.345 -0.105 0.000 1.274 126 W CB -0.121 29.107 29.460 -0.386 0.000 1.138 126 W HN -0.089 nan 8.180 nan 0.000 0.515 127 I N -0.274 120.345 120.570 0.082 0.000 2.202 127 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 127 I C 2.523 178.523 176.117 -0.196 0.000 1.091 127 I CA 1.634 62.892 61.300 -0.071 0.000 1.368 127 I CB -0.903 37.098 38.000 0.002 0.000 1.058 127 I HN -0.180 nan 8.210 nan 0.000 0.410 128 S N -0.073 115.539 115.700 -0.147 0.000 2.419 128 S HA -0.213 4.256 4.470 -0.001 0.000 0.233 128 S C 1.893 176.347 174.600 -0.243 0.000 1.016 128 S CA 1.226 59.326 58.200 -0.166 0.000 0.974 128 S CB -0.188 62.943 63.200 -0.115 0.000 0.786 128 S HN 0.464 nan 8.310 nan 0.000 0.492 129 Q N -0.564 119.048 119.800 -0.314 0.000 2.389 129 Q HA 0.038 4.377 4.340 -0.001 0.000 0.204 129 Q C -0.108 175.353 176.000 -0.898 0.000 0.944 129 Q CA 0.695 56.192 55.803 -0.510 0.000 0.908 129 Q CB 0.216 28.679 28.738 -0.457 0.000 1.002 129 Q HN 0.612 nan 8.270 nan 0.000 0.493 130 H N -0.956 117.741 119.070 -0.622 0.000 2.551 130 H HA 0.128 4.683 4.556 -0.001 0.000 0.238 130 H C -1.836 173.186 175.328 -0.510 0.000 1.345 130 H CA -1.532 54.088 56.048 -0.713 0.000 1.105 130 H CB 0.641 29.574 29.762 -1.382 0.000 1.805 130 H HN 0.123 nan 8.280 nan 0.000 0.553 131 P HA -0.061 nan 4.420 nan 0.000 0.226 131 P C 1.631 178.777 177.300 -0.255 0.000 1.153 131 P CA 0.977 63.923 63.100 -0.256 0.000 0.777 131 P CB 0.302 31.873 31.700 -0.215 0.000 0.794 132 G N -0.468 108.188 108.800 -0.241 0.000 2.880 132 G HA2 0.019 3.979 3.960 -0.001 0.000 0.209 132 G HA3 0.019 3.979 3.960 -0.001 0.000 0.209 132 G C 1.351 176.108 174.900 -0.238 0.000 1.157 132 G CA 0.014 44.977 45.100 -0.228 0.000 0.779 132 G HN 0.230 nan 8.290 nan 0.000 0.539 133 L N 0.355 121.440 121.223 -0.229 0.000 2.513 133 L HA 0.224 4.563 4.340 -0.001 0.000 0.222 133 L C 0.206 177.015 176.870 -0.101 0.000 1.096 133 L CA -0.011 54.752 54.840 -0.130 0.000 0.857 133 L CB 0.429 42.423 42.059 -0.109 0.000 1.026 133 L HN -0.100 nan 8.230 nan 0.000 0.469 134 V N 0.372 120.136 119.914 -0.250 0.000 2.432 134 V HA 0.285 4.405 4.120 -0.001 0.000 0.275 134 V C -0.580 175.202 176.094 -0.519 0.000 1.043 134 V CA -0.209 61.947 62.300 -0.240 0.000 0.925 134 V CB 1.099 32.838 31.823 -0.140 0.000 0.985 134 V HN -0.062 nan 8.190 nan 0.000 0.466 135 F N 2.298 122.014 119.950 -0.390 0.000 2.520 135 F HA 0.754 5.281 4.527 -0.001 0.000 0.322 135 F C 0.859 176.563 175.800 -0.160 0.000 1.103 135 F CA -0.231 57.558 58.000 -0.352 0.000 0.926 135 F CB 2.161 40.746 39.000 -0.690 0.000 1.154 135 F HN 0.641 nan 8.300 nan 0.000 0.453 136 G N 0.918 109.830 108.800 0.186 0.000 2.849 136 G HA2 0.072 4.031 3.960 -0.001 0.000 0.174 136 G HA3 0.072 4.031 3.960 -0.001 0.000 0.174 136 G C 0.021 175.215 174.900 0.489 0.000 1.370 136 G CA -0.061 45.193 45.100 0.258 0.000 1.040 136 G HN 0.514 nan 8.290 nan 0.000 0.582 137 Y N -0.279 120.168 120.300 0.245 0.000 2.509 137 Y HA 0.222 4.771 4.550 -0.001 0.000 0.293 137 Y C 1.920 177.924 175.900 0.172 0.000 1.133 137 Y CA 0.416 58.631 58.100 0.192 0.000 1.283 137 Y CB -0.212 38.319 38.460 0.118 0.000 1.001 137 Y HN 0.071 nan 8.280 nan 0.000 0.555 138 L N -2.067 119.360 121.223 0.340 0.000 3.192 138 L HA 0.218 4.557 4.340 -0.001 0.000 0.200 138 L C 0.502 177.551 176.870 0.298 0.000 1.356 138 L CA -0.388 54.598 54.840 0.243 0.000 2.253 138 L CB -0.273 41.883 42.059 0.163 0.000 2.210 138 L HN -0.213 nan 8.230 nan 0.000 0.943 139 N N -0.874 117.967 118.700 0.234 0.000 2.867 139 N HA 0.371 5.111 4.740 -0.001 0.000 0.326 139 N C -0.815 174.770 175.510 0.125 0.000 1.355 139 N CA -0.667 52.561 53.050 0.297 0.000 0.830 139 N CB 0.363 38.977 38.487 0.211 0.000 1.152 139 N HN 0.083 nan 8.380 nan 0.000 0.569 140 L N 0.966 122.060 121.223 -0.215 0.000 2.615 140 L HA -0.026 4.313 4.340 -0.001 0.000 0.284 140 L C -0.877 175.728 176.870 -0.441 0.000 1.237 140 L CA 1.035 55.339 54.840 -0.894 0.000 0.905 140 L CB 0.010 41.664 42.059 -0.675 0.000 1.149 140 L HN 0.639 nan 8.230 nan 0.000 0.499 141 D N 5.889 126.021 120.400 -0.445 0.000 2.362 141 D HA 0.177 4.816 4.640 -0.001 0.000 0.228 141 D C -2.151 174.032 176.300 -0.195 0.000 1.326 141 D CA -0.825 53.041 54.000 -0.223 0.000 0.927 141 D CB 1.303 42.040 40.800 -0.105 0.000 1.501 141 D HN 0.147 nan 8.370 nan 0.000 0.519 142 P HA 0.069 nan 4.420 nan 0.000 0.237 142 P C 0.289 177.532 177.300 -0.095 0.000 1.178 142 P CA 0.350 63.361 63.100 -0.150 0.000 0.766 142 P CB 0.576 32.176 31.700 -0.167 0.000 0.876 143 D N -0.255 120.099 120.400 -0.077 0.000 2.340 143 D HA -0.045 4.594 4.640 -0.001 0.000 0.220 143 D C 1.939 178.231 176.300 -0.014 0.000 1.039 143 D CA 0.682 54.657 54.000 -0.042 0.000 0.866 143 D CB -0.203 40.577 40.800 -0.033 0.000 0.913 143 D HN 0.258 nan 8.370 nan 0.000 0.523 144 S N 0.117 115.807 115.700 -0.016 0.000 2.447 144 S HA -0.006 4.463 4.470 -0.001 0.000 0.233 144 S C 1.348 175.991 174.600 0.071 0.000 1.006 144 S CA 0.172 58.383 58.200 0.020 0.000 0.957 144 S CB -0.144 63.067 63.200 0.018 0.000 0.773 144 S HN 0.182 nan 8.310 nan 0.000 0.507 145 A N 3.196 126.059 122.820 0.071 0.000 2.410 145 A HA 0.513 4.833 4.320 -0.001 0.000 0.292 145 A C 0.326 177.990 177.584 0.134 0.000 1.232 145 A CA -0.616 51.507 52.037 0.144 0.000 0.893 145 A CB 0.102 19.054 19.000 -0.080 0.000 1.131 145 A HN 0.335 nan 8.150 nan 0.000 0.530 146 R N 1.645 122.303 120.500 0.264 0.000 2.664 146 R HA 0.359 4.699 4.340 -0.001 0.000 0.286 146 R C -0.672 175.788 176.300 0.267 0.000 0.967 146 R CA -0.557 55.656 56.100 0.188 0.000 0.933 146 R CB 1.084 31.457 30.300 0.122 0.000 1.146 146 R HN 0.697 nan 8.270 nan 0.000 0.468 147 c N 1.491 120.196 118.600 0.174 0.000 2.634 147 c HA 0.019 4.589 4.570 -0.001 0.000 0.418 147 c C 1.684 175.853 174.090 0.132 0.000 1.373 147 c CA -0.029 56.403 56.329 0.171 0.000 1.756 147 c CB -0.096 42.480 42.510 0.109 0.000 2.589 147 c HN 0.715 nan 8.230 nan 0.000 0.602 148 S N 2.340 118.114 115.700 0.124 0.000 2.558 148 S HA 0.382 4.852 4.470 -0.001 0.000 0.288 148 S C 1.436 176.069 174.600 0.055 0.000 1.318 148 S CA 1.156 59.396 58.200 0.067 0.000 1.056 148 S CB 0.022 63.249 63.200 0.046 0.000 0.853 148 S HN 1.754 nan 8.310 nan 0.000 0.505 149 G N 3.430 112.254 108.800 0.040 0.000 4.236 149 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.222 149 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.222 149 G C 1.294 176.215 174.900 0.035 0.000 1.354 149 G CA 1.536 46.656 45.100 0.034 0.000 0.966 149 G HN 1.594 nan 8.290 nan 0.000 0.624 150 T N -1.657 112.921 114.554 0.041 0.000 2.942 150 T HA 0.095 4.444 4.350 -0.001 0.000 0.265 150 T C 1.360 176.084 174.700 0.039 0.000 1.062 150 T CA 1.584 63.706 62.100 0.037 0.000 1.139 150 T CB -0.278 68.613 68.868 0.038 0.000 0.883 150 T HN 1.377 nan 8.240 nan 0.000 0.468 151 N N 0.780 119.510 118.700 0.050 0.000 2.778 151 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 151 N C -1.000 174.538 175.510 0.048 0.000 1.069 151 N CA 0.798 53.880 53.050 0.053 0.000 0.831 151 N CB -1.621 36.892 38.487 0.042 0.000 1.142 151 N HN 0.513 nan 8.380 nan 0.000 0.573 152 T N 2.101 116.682 114.554 0.045 0.000 2.928 152 T HA 0.177 4.526 4.350 -0.001 0.000 0.305 152 T C -2.349 172.373 174.700 0.037 0.000 1.035 152 T CA -0.304 61.816 62.100 0.034 0.000 1.145 152 T CB 1.055 69.942 68.868 0.031 0.000 0.963 152 T HN 0.113 nan 8.240 nan 0.000 0.545 153 P HA 0.058 nan 4.420 nan 0.000 0.264 153 P C 1.027 178.327 177.300 -0.001 0.000 1.193 153 P CA -0.109 62.996 63.100 0.008 0.000 0.763 153 P CB 0.383 32.076 31.700 -0.012 0.000 0.810 154 V N 4.744 124.650 119.914 -0.014 0.000 2.380 154 V HA -0.292 3.827 4.120 -0.001 0.000 0.251 154 V C 2.471 178.526 176.094 -0.064 0.000 1.063 154 V CA 2.340 64.607 62.300 -0.056 0.000 1.055 154 V CB -1.086 30.623 31.823 -0.190 0.000 0.657 154 V HN 0.688 nan 8.190 nan 0.000 0.455 155 R N 1.217 121.677 120.500 -0.067 0.000 2.193 155 R HA -0.076 4.263 4.340 -0.001 0.000 0.229 155 R C 1.944 178.217 176.300 -0.045 0.000 1.110 155 R CA 1.677 57.740 56.100 -0.062 0.000 0.988 155 R CB -0.490 29.768 30.300 -0.071 0.000 0.871 155 R HN 0.433 nan 8.270 nan 0.000 0.458 156 A N 1.488 124.289 122.820 -0.032 0.000 2.169 156 A HA 0.186 4.505 4.320 -0.001 0.000 0.212 156 A C 0.829 178.405 177.584 -0.013 0.000 1.153 156 A CA 0.027 52.050 52.037 -0.022 0.000 0.756 156 A CB 0.164 19.155 19.000 -0.015 0.000 0.813 156 A HN 0.123 nan 8.150 nan 0.000 0.471 157 V N 2.721 122.630 119.914 -0.009 0.000 2.529 157 V HA 0.179 4.299 4.120 -0.001 0.000 0.292 157 V C 0.798 176.893 176.094 0.001 0.000 1.028 157 V CA 0.374 62.675 62.300 0.002 0.000 1.074 157 V CB 0.074 31.902 31.823 0.009 0.000 0.958 157 V HN 0.542 nan 8.190 nan 0.000 0.481 158 T N 1.103 115.660 114.554 0.005 0.000 2.909 158 T HA 0.275 4.625 4.350 -0.001 0.000 0.289 158 T C 1.054 175.761 174.700 0.012 0.000 1.005 158 T CA -0.208 61.895 62.100 0.005 0.000 1.084 158 T CB 1.622 70.492 68.868 0.004 0.000 0.975 158 T HN 0.837 nan 8.240 nan 0.000 0.509 159 E N 1.648 121.855 120.200 0.013 0.000 2.118 159 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 159 E C 2.096 178.707 176.600 0.018 0.000 0.992 159 E CA 1.217 57.628 56.400 0.019 0.000 0.804 159 E CB -0.488 29.224 29.700 0.020 0.000 0.741 159 E HN 0.788 nan 8.360 nan 0.000 0.458 160 A N 1.052 123.880 122.820 0.013 0.000 2.014 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 160 A C 2.344 179.936 177.584 0.014 0.000 1.163 160 A CA 1.472 53.517 52.037 0.012 0.000 0.652 160 A CB -0.614 18.391 19.000 0.009 0.000 0.808 160 A HN 0.465 nan 8.150 nan 0.000 0.449 161 S N -0.132 115.577 115.700 0.014 0.000 2.481 161 S HA -0.024 4.445 4.470 -0.001 0.000 0.231 161 S C 1.128 175.741 174.600 0.021 0.000 0.996 161 S CA 0.949 59.159 58.200 0.017 0.000 0.942 161 S CB -1.151 62.059 63.200 0.016 0.000 0.768 161 S HN 0.739 nan 8.310 nan 0.000 0.520 162 T N -0.409 114.159 114.554 0.023 0.000 2.902 162 T HA 0.625 4.974 4.350 -0.001 0.000 0.280 162 T C -0.356 174.360 174.700 0.026 0.000 0.992 162 T CA -0.570 61.547 62.100 0.028 0.000 1.015 162 T CB 1.598 70.486 68.868 0.034 0.000 1.044 162 T HN 0.168 nan 8.240 nan 0.000 0.520 163 S N 1.147 116.864 115.700 0.027 0.000 2.575 163 S HA 0.514 4.983 4.470 -0.001 0.000 0.278 163 S C -2.271 172.344 174.600 0.026 0.000 1.139 163 S CA -1.606 56.609 58.200 0.024 0.000 0.954 163 S CB 1.803 65.015 63.200 0.021 0.000 1.054 163 S HN 0.577 nan 8.310 nan 0.000 0.483 164 P HA -0.015 nan 4.420 nan 0.000 0.231 164 P C 0.901 178.213 177.300 0.020 0.000 1.158 164 P CA 0.733 63.846 63.100 0.022 0.000 0.763 164 P CB -0.170 31.541 31.700 0.018 0.000 0.805 165 S N -1.375 114.336 115.700 0.019 0.000 2.597 165 S HA 0.149 4.619 4.470 -0.001 0.000 0.224 165 S C 0.956 175.567 174.600 0.018 0.000 0.955 165 S CA -0.340 57.870 58.200 0.016 0.000 0.933 165 S CB -0.469 62.739 63.200 0.014 0.000 0.788 165 S HN 0.069 nan 8.310 nan 0.000 0.488 166 K N 0.874 121.287 120.400 0.023 0.000 2.726 166 K HA 0.354 4.673 4.320 -0.001 0.000 0.209 166 K C -0.499 176.120 176.600 0.030 0.000 1.082 166 K CA -0.281 56.021 56.287 0.026 0.000 1.081 166 K CB 0.147 32.664 32.500 0.028 0.000 0.830 166 K HN 0.318 nan 8.250 nan 0.000 0.470 167 c N 0.000 118.617 118.600 0.028 0.000 2.653 167 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 167 c CA 0.000 56.347 56.329 0.031 0.000 1.963 167 c CB 0.000 42.528 42.510 0.030 0.000 2.134 167 c HN 0.000 nan 8.230 nan 0.000 0.568